methyl 3-[2-chloro-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-pyridinyl]propanoate

C22H29ClN4O3Si — CID 169284242

IUPACmethyl 3-[2-chloro-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-pyridinyl]propanoate
SMILESCOC(=O)CCc1cc(Cl)ncc1-c1cc2c(C)nc(COCC[Si](C)(C)C)nc2[nH]1
InChIInChI=1S/C22H29ClN4O3Si/c1-14-16-11-18(17-12-24-19(23)10-15(17)6-7-21(28)29-2)26-22(16)27-20(25-14)13-30-8-9-31(3,4)5/h10-12H,6-9,13H2,1-5H3,(H,25,26,27)
InChIKeyACOOVOGSZXLFKD-UHFFFAOYSA-N
MW461.04 g/mol
LogP4.94
Rot. Bonds9

About methyl 3-[2-chloro-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-pyridinyl]propanoate

methyl 3-[2-chloro-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-pyridinyl]propanoate (PubChem CID 169284242) has the molecular formula C22H29ClN4O3Si and a molecular weight of 461.04 g/mol. Its IUPAC name is methyl 3-[2-chloro-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-pyridinyl]propanoate
PubChem CID169284242
Molecular FormulaC22H29ClN4O3Si
Molecular Weight461.04 g/mol
Exact Mass460.17
IUPAC Namemethyl 3-[2-chloro-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-pyridinyl]propanoate
SMILESCOC(=O)CCc1cc(Cl)ncc1-c1cc2c(C)nc(COCC[Si](C)(C)C)nc2[nH]1
InChIInChI=1S/C22H29ClN4O3Si/c1-14-16-11-18(17-12-24-19(23)10-15(17)6-7-21(28)29-2)26-22(16)27-20(25-14)13-30-8-9-31(3,4)5/h10-12H,6-9,13H2,1-5H3,(H,25,26,27)
InChIKeyACOOVOGSZXLFKD-UHFFFAOYSA-N
XLogP4.94
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.04
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-pyridinyl]propanoate?
The IUPAC name of methyl 3-[2-chloro-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-pyridinyl]propanoate (CID 169284242) is methyl 3-[2-chloro-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-[2-chloro-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-pyridinyl]propanoate?
The canonical SMILES for methyl 3-[2-chloro-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-pyridinyl]propanoate is COC(=O)CCc1cc(Cl)ncc1-c1cc2c(C)nc(COCC[Si](C)(C)C)nc2[nH]1.
What is the InChIKey of methyl 3-[2-chloro-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-pyridinyl]propanoate?
The InChIKey is ACOOVOGSZXLFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3Si/c1-14-16-11-18(17-12-24-19(23)10-15(17)6-7-21(28)29-2)26-22(16)27-20(25-14)13-30-8-9-31(3,4)5/h10-12H,6-9,13H2,1-5H3,(H,25,26,27).
What are the key properties of methyl 3-[2-chloro-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-pyridinyl]propanoate?
methyl 3-[2-chloro-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-pyridinyl]propanoate has a molecular weight of 461.04 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-5-[4-methyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-pyridinyl]propanoate is sourced from PubChem (CID 169284242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).